Irvsp: To obtain irreducible representations of electronic states in the VASP

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR)...

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Veröffentlicht in:	Computer physics communications Jg. 261; S. 107760
Hauptverfasser:	Gao, Jiacheng, Wu, Quansheng, Persson, Clas, Wang, Zhijun
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 01.04.2021
Schlagworte:	First-principles calculations Irreducible representations Nonsymmorphic space groups Plane-wave basis Tight-binding hamiltonian Topological materials First-principles calculations Irreducible representations Tight-binding hamiltonian Nonsymmorphic space groups Topological materials Plane-wave basis
ISSN:	0010-4655, 1879-2944, 1879-2944
Online-Zugang:	Volltext
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